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	hartrees
Energy at 0K	-348.277870
Energy at 298.15K	-348.279772
HF Energy	-348.277870
Nuclear repulsion energy	133.721105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1170	1065	0.00
2	A	1117	1017	45.14
3	A	574	523	0.09
4	A	227	206	0.47
5	B	1111	1012	85.90
6	B	722	657	10.88

Atom	x (Å)	y (Å)	z (Å)
F1	0.599	1.214	-0.454
O2	0.599	0.252	0.510
O3	-0.599	-0.252	0.510
F4	-0.599	-1.214	-0.454

	F1	O2	O3	F4
F1		1.3619	2.1245	2.7076
O2	1.3619		1.2991	2.1245
O3	2.1245	1.2991		1.3619
F4	2.7076	2.1245	1.3619

Number	Element	Mulliken
1	F	-0.322
2	O	0.322
3	O	0.322
4	F	-0.322

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	0.000	0.000	0.564	0.564
CHELPG
AIM
ESP

	x	y	z
x	2.236	0.690	0.000
y	0.690	3.182	0.000
z	0.000	0.000	2.413

<r²>	60.176
(<r²>)^1/2	7.757